4-[5-(3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-b]pyridin-5-yl)-4-methylthiophen-2-yl]oxan-4-ol

C24H32N2O2S — CID 24990228

IUPAC4-[5-(3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-b]pyridin-5-yl)-4-methylthiophen-2-yl]oxan-4-ol
SMILESCCC(CC)n1cc(C)c2nc(-c3sc(C4(O)CCOCC4)cc3C)c(C)cc21
InChIInChI=1S/C24H32N2O2S/c1-6-18(7-2)26-14-17(5)21-19(26)12-15(3)22(25-21)23-16(4)13-20(29-23)24(27)8-10-28-11-9-24/h12-14,18,27H,6-11H2,1-5H3
InChIKeyARODXANIUIRUJF-UHFFFAOYSA-N
MW412.60 g/mol
LogP6.05
Rot. Bonds5

About 4-[5-(3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-b]pyridin-5-yl)-4-methylthiophen-2-yl]oxan-4-ol

4-[5-(3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-b]pyridin-5-yl)-4-methylthiophen-2-yl]oxan-4-ol (PubChem CID 24990228) has the molecular formula C24H32N2O2S and a molecular weight of 412.60 g/mol. Its IUPAC name is 4-[5-(3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-b]pyridin-5-yl)-4-methylthiophen-2-yl]oxan-4-ol.

Molecular Properties

Compound Name4-[5-(3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-b]pyridin-5-yl)-4-methylthiophen-2-yl]oxan-4-ol
PubChem CID24990228
Molecular FormulaC24H32N2O2S
Molecular Weight412.60 g/mol
Exact Mass412.22
IUPAC Name4-[5-(3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-b]pyridin-5-yl)-4-methylthiophen-2-yl]oxan-4-ol
SMILESCCC(CC)n1cc(C)c2nc(-c3sc(C4(O)CCOCC4)cc3C)c(C)cc21
InChIInChI=1S/C24H32N2O2S/c1-6-18(7-2)26-14-17(5)21-19(26)12-15(3)22(25-21)23-16(4)13-20(29-23)24(27)8-10-28-11-9-24/h12-14,18,27H,6-11H2,1-5H3
InChIKeyARODXANIUIRUJF-UHFFFAOYSA-N
XLogP6.05
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.60
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-b]pyridin-5-yl)-4-methylthiophen-2-yl]oxan-4-ol?
The IUPAC name of 4-[5-(3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-b]pyridin-5-yl)-4-methylthiophen-2-yl]oxan-4-ol (CID 24990228) is 4-[5-(3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-b]pyridin-5-yl)-4-methylthiophen-2-yl]oxan-4-ol.
What is the SMILES notation for 4-[5-(3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-b]pyridin-5-yl)-4-methylthiophen-2-yl]oxan-4-ol?
The canonical SMILES for 4-[5-(3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-b]pyridin-5-yl)-4-methylthiophen-2-yl]oxan-4-ol is CCC(CC)n1cc(C)c2nc(-c3sc(C4(O)CCOCC4)cc3C)c(C)cc21.
What is the InChIKey of 4-[5-(3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-b]pyridin-5-yl)-4-methylthiophen-2-yl]oxan-4-ol?
The InChIKey is ARODXANIUIRUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O2S/c1-6-18(7-2)26-14-17(5)21-19(26)12-15(3)22(25-21)23-16(4)13-20(29-23)24(27)8-10-28-11-9-24/h12-14,18,27H,6-11H2,1-5H3.
What are the key properties of 4-[5-(3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-b]pyridin-5-yl)-4-methylthiophen-2-yl]oxan-4-ol?
4-[5-(3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-b]pyridin-5-yl)-4-methylthiophen-2-yl]oxan-4-ol has a molecular weight of 412.60 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,6-dimethyl-1-pentan-3-ylpyrrolo[3,2-b]pyridin-5-yl)-4-methylthiophen-2-yl]oxan-4-ol is sourced from PubChem (CID 24990228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).